(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid

C30H25BrN2O2 — CID 10506269

IUPAC(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2cccc(Br)c12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25BrN2O2/c31-25-17-10-18-26-28(25)21(20-32-26)19-27(29(34)35)33-30(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-18,20,27,32-33H,19H2,(H,34,35)/t27-/m1/s1
InChIKeyZQEVCHAKGFNABI-HHHXNRCGSA-N
MW525.45 g/mol
LogP6.51
Rot. Bonds8

About (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid

(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid (PubChem CID 10506269) has the molecular formula C30H25BrN2O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid
PubChem CID10506269
Molecular FormulaC30H25BrN2O2
Molecular Weight525.45 g/mol
Exact Mass524.11
IUPAC Name(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2cccc(Br)c12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25BrN2O2/c31-25-17-10-18-26-28(25)21(20-32-26)19-27(29(34)35)33-30(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-18,20,27,32-33H,19H2,(H,34,35)/t27-/m1/s1
InChIKeyZQEVCHAKGFNABI-HHHXNRCGSA-N
XLogP6.51
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid (CID 10506269) is (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2cccc(Br)c12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid?
The InChIKey is ZQEVCHAKGFNABI-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H25BrN2O2/c31-25-17-10-18-26-28(25)21(20-32-26)19-27(29(34)35)33-30(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24/h1-18,20,27,32-33H,19H2,(H,34,35)/t27-/m1/s1.
What are the key properties of (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid?
(2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid has a molecular weight of 525.45 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromo-1H-indol-3-yl)-2-(tritylamino)propanoic acid is sourced from PubChem (CID 10506269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).